2',7'-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-amine

C76H59NOS — CID 174290083

About 2',7'-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-amine

2',7'-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-amine (PubChem CID 174290083) has the molecular formula C76H59NOS and a molecular weight of 1034.38 g/mol. Its IUPAC name is 2',7'-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-amine.

Molecular Properties

• Compound Name: 2',7'-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-amine
• PubChem CID: 174290083
• Molecular Formula: C76H59NOS
• Molecular Weight: 1034.38 g/mol
• Exact Mass: 1033.43
• IUPAC Name: 2',7'-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-amine
• SMILES: CC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3S2)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)c3ccccc3-c3cccc4c3oc3ccccc34)cc21
• InChI: InChI=1S/C76H59NOS/c1-73(2,3)50-36-42-70-66(44-50)76(67-45-51(74(4,5)6)37-43-71(67)79-70)63-33-18-14-27-55(63)57-41-39-53(47-65(57)76)77(68-34-19-15-28-58(68)60-30-21-31-61-59-29-16-20-35-69(59)78-72(60)61)52-38-40-56-54-26-13-17-32-62(54)75(64(56)46-52,48-22-9-7-10-23-48)49-24-11-8-12-25-49/h7-47H,1-6H3
• InChIKey: AMXVNGZNWUCZPR-UHFFFAOYSA-N
• XLogP: 20.51
• TPSA: 16.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1034.38
LogP ≤ 5	20.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2',7'-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-amine?

The IUPAC name of 2',7'-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-amine (CID 174290083) is 2',7'-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-amine.

What is the SMILES notation for 2',7'-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-amine?

The canonical SMILES for 2',7'-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-amine is CC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3S2)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)c3ccccc3-c3cccc4c3oc3ccccc34)cc21.

What is the InChIKey of 2',7'-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-amine?

The InChIKey is AMXVNGZNWUCZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H59NOS/c1-73(2,3)50-36-42-70-66(44-50)76(67-45-51(74(4,5)6)37-43-71(67)79-70)63-33-18-14-27-55(63)57-41-39-53(47-65(57)76)77(68-34-19-15-28-58(68)60-30-21-31-61-59-29-16-20-35-69(59)78-72(60)61)52-38-40-56-54-26-13-17-32-62(54)75(64(56)46-52,48-22-9-7-10-23-48)49-24-11-8-12-25-49/h7-47H,1-6H3.

What are the key properties of 2',7'-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-amine?

2',7'-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-amine has a molecular weight of 1034.38 g/mol, XLogP of 20.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2',7'-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-amine is sourced from PubChem (CID 174290083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).